用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Comment on: “Confined states in two-dimensional flat elliptic quantum dots and elliptic quantum wires” [Physica E 11 (2001) 345]

We argue that the two-dimensional elliptic quantum dot problem with finite barrier cannot be exactly solved, contrary to a recent assertion (van den Broek and Peeters, Physica E 11 (2001) 345. We also prove it explicitly by numerically calculating the correct energy spectrum.     

非完整约束奇异广义力学系统的Poincaré-Cartan积分

对受高阶微商非完整约束并用奇异Lagrange量描述的广义力学系 统，基于广义Apell-Четаев约束条件，并考虑到系统的内在约束，导出了该非完整 约 束奇异广义力学系统的广义Poincaré-Cartan积分不变量. 并证明了该不变量与非完整约束 奇异广义力学系统的广义正则方程等价.     

In-Situ Intrinsic Interface Strength Measurement at Elevated Temperatures and its Relationship to Interfacial Structure

A previously developed laser spallation technique has been modified to measure the tensile strength of thin film interfaces in-situ at temperatures up to 1100°C. Tensile strengths of Nb/A-plane sapphire, FeCrAl/A-plane sapphire and FeCrAlY/A-plane sapphire were measured up to 950°C. The measured strengths at high temperatures were substantially lower compared with their corresponding strengths at ambient temperature. For example, at 850°C, the interface tensile strength for the Nb/sapphire (151 ± 17 MPa), FeCrAl/sapphire (62 ± 8 MPa) and FeCrAlY/sapphire (82 ± 11 MPa) interface systems were lower by factors of approximately, 3, 5, and 8, respectively, over their corresponding ambient values. These results underscore the importance of using such in-situ measured values under operating conditions as the failure criterion in any life prediction or reliability models of such coated systems where local interface temperature excursions are expected. The results on alloy film interfaces also demonstrate that the presence of Y increases the strength of FeCrAl/Al₂O₃ interfaces.     

A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

非Chetaev型变质量非完整系统的Lie对称性与Noether对称性

研究非Chetaev型变质量非完整系统的Lie对称性与Noether对称性以及其间的 关系,给出Lie对称性导致Noether对称性以及Noether对称性导致Lie对称性的条件.     

Highly strained InxGa(1−x)As−InyAl(1−y)As (x>0.8,y<0.3) layers for short wavelength QWIP and QCL structures grown by MBE

Highly strained quantum cascade laser (QCL) and quantum well infrared photodetector (QWIPs) structures based on In_xGa_(1−x)As−In_yAl_(1−y)As (x>0.8,y<0.3) layers have been grown by molecular beam epitaxy. Conditions of exact stoichiometric growth were used at a temperature of 420°C to produce structures that are suitable for both emission and detection in the 2–5 μm mid-infrared regime. High structural integrity, as assessed by double crystal X-ray diffraction, room temperature photoluminescence and electrical characteristics were observed. Strong room temperature intersubband absorption in highly tensile strained and strain-compensated In_0.84Ga_0.16As/AlAs/In_0.52Al_0.48As double barrier quantum wells grown on InP substrates is demonstrated. Γ–Γ intersubband transitions have been observed across a wide range of the mid-infrared spectrum (2–7 μm) in three structures of differing In_0.84Ga_0.16As well width (30, 45, and 80 Å). We demonstrate short-wavelength IR, intersubband operation in both detection and emission for application in QC and QWIP structures. By pushing the InGaAs–InAlAs system to its ultimate limit, we have obtained the highest band offsets that are theoretically possible in this system both for the Γ–Γ bands and the Γ–X bands, thereby opening up the way for both high power and high efficiency coupled with short-wavelength operation at room temperature. The versatility of this material system and technique in covering a wide range of the infrared spectrum is thus demonstrated.     

Adhesive bonding of glassy polymer surfaces by an ultrathin layer of a semicrystalline polymer

To develop a greater understanding of interfacial interactions between a semicrystalline polymer and a glassy polymer, adhesion tests were performed on very thin layers of poly(ethylene oxide) (PEO) sandwiched between two layers of poly(tetramethyl bisphenol A polycarbonate) (TMPC). The tests were designed to provide intimate contact between the surfaces while they were heated above the melting point of the PEO and cooled back to room temperature. A contact mechanics approach, based on the Johnson, Kendall, and Roberts theory, was used to determine values of the energy release rate describing the energetic driving force for crack propagation within the interfacial region. The ability to measure crack propagation at large values of the energy release rate was limited by rupture of the silicone elastomer that was used to provide a sufficiently compliant matrix for the adhesion experiment. By cycling the tensile stress at relatively low loading levels, we were able to measure fatigue crack propagation at values of the energy release rate that did not result in failure of the elastomer. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 3809–3821, 2004     

Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Single-electron charging spectra: from natural to artificial atoms

We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots.